logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC02633101

 MMsINC code: MMs01263657
Type: Neutral
Formula: C20H21N3OS
SMILES:   s1c2c(nc1CCC(=O)N1CCN(CC1)c1ccccc1)cccc2
InChI:   InChI=1/C20H21N3OS/c24-20(11-10-19-21-17-8-4-5-9-18(17)25-19)23-14-12-22(13-15-23)16-6-2-1-3-7-16/h1-9H,10-15H2

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=128.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -3.75593  SlogP: 3.57767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464696  Sterimol/B1: 2.98393  Sterimol/B2: 3.51069  Sterimol/B3: 4.23188
  Sterimol/B4: 6.6119  Sterimol/L: 19.3067 
 
 Surface and Volume Properties
  Accessible surface: 621.984  Positive charged surface: 387.943  Negative charged surface: 234.041  Volume: 341.125
  Hydrophobic surface: 560.924  Hydrophilic surface: 61.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.